1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol

C15H34O5 — CID 87392981

IUPAC1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol
SMILESCC(O)CO.CCCCOC(C)OC(C)OCCCC
InChIInChI=1S/C12H26O3.C3H8O2/c1-5-7-9-13-11(3)15-12(4)14-10-8-6-2;1-3(5)2-4/h11-12H,5-10H2,1-4H3;3-5H,2H2,1H3
InChIKeyQTRGFKKGVYTAIH-UHFFFAOYSA-N
MW294.43 g/mol
LogP2.69
Rot. Bonds11

About 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol

1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol (PubChem CID 87392981) has the molecular formula C15H34O5 and a molecular weight of 294.43 g/mol. Its IUPAC name is 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol.

Molecular Properties

Compound Name1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol
PubChem CID87392981
Molecular FormulaC15H34O5
Molecular Weight294.43 g/mol
Exact Mass294.24
IUPAC Name1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol
SMILESCC(O)CO.CCCCOC(C)OC(C)OCCCC
InChIInChI=1S/C12H26O3.C3H8O2/c1-5-7-9-13-11(3)15-12(4)14-10-8-6-2;1-3(5)2-4/h11-12H,5-10H2,1-4H3;3-5H,2H2,1H3
InChIKeyQTRGFKKGVYTAIH-UHFFFAOYSA-N
XLogP2.69
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1-methoxyethoxy)ethoxy]butane
CID 22025807
1-(1-hexoxyethoxy)ethanol
CID 22559456
1-[1-(dimethoxymethoxy)ethoxy]butane
CID 174779567
3-(1-butoxyethoxy)propan-1-ol
CID 54457983
1-butoxyethoxymethanol
CID 19047949
1-(3-butoxypropoxy)butane;propane-1,2-diol
CID 87596955
pentane;propane-1,2-diol
CID 88731847
2-(1-butoxyethoxy)ethanol;pentan-1-ol
CID 88518213
1-(1-butoxyethoxy)-2-(2-ethoxyethoxy)ethanol
CID 139893690
potassium 2-(1-butoxyethoxy)propanoate
CID 23687851
1-(1-butoxyethoxy)-2-methylbutane
CID 90476041
2,4-dibutoxypentane-1,3-diol
CID 57041496

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol?
The IUPAC name of 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol (CID 87392981) is 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol.
What is the SMILES notation for 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol?
The canonical SMILES for 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol is CC(O)CO.CCCCOC(C)OC(C)OCCCC.
What is the InChIKey of 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol?
The InChIKey is QTRGFKKGVYTAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3.C3H8O2/c1-5-7-9-13-11(3)15-12(4)14-10-8-6-2;1-3(5)2-4/h11-12H,5-10H2,1-4H3;3-5H,2H2,1H3.
What are the key properties of 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol?
1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol has a molecular weight of 294.43 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol is sourced from PubChem (CID 87392981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).